5-methoxy-6-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 314052
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(c2n(c3cc4[nH]c(=O)[nH]c4cc3OC)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: COc1cc2[nH]c(=O)[nH]c2cc1n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H19N7O2/c1-27-16-9-13-12(21-18(26)22-13)8-15(16)24-6-4-20-17(24)14-7-11-10-19-3-2-5-25(11)23-14/h4,6-9,19H,2-3,5,10H2,1H3,(H2,21,22,26)
• InChIKey: NWZYQHFTPBTUJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-6-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-methoxy-6-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)-1,3-dihydro-1,3-benzodiazol-2-one
• 别名: 5-methoxy-6-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• LogD (pH = 5.5): -2.0796568
• LogD (pH = 7.4): -0.49161512
• Log P: 0.95616794
• 摩尔折射率: 134.0613 cm^3
• 极化性: 38.53971 Å^3
• 极化表面积: 98.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.9582205
• 质子受体: 5
• 质子供体: 3

Provided by Chembridge

• Log P: 0.71
• LOG S: -2.47
• 极化表面积: 105.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 3